! Pwscf input file created with pymatgen.py 
! Compound: LiSi2N3
&control
         calculation     = 'bands'
         prefix          = 'LiSi2N3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           10.0479378269221780
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            0.8989418961192939
         celldm(4)       =            0.0000000000000001
         celldm(5)       =            0.0000000000000001
         celldm(6)       =           -0.5038930038119678
         nat             =       12
         ntyp            =        3
         ecutwfc         =      103.00000000
         ecutrho         =      411.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-08 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
Li   6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF 
Si  28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 N  14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
374
      0.00000000       0.00000000       0.00000000 1.0 
      0.00831176       0.00831176       0.00000000 1.0 
      0.01662352       0.01662352       0.00000000 1.0 
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      0.03324705       0.03324705       0.00000000 1.0 
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      0.22441756       0.22441756       0.50000000 1.0 
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      0.20779404       0.20779404       0.50000000 1.0 
      0.19948228       0.19948228       0.50000000 1.0 
      0.19117051       0.19117051       0.50000000 1.0 
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      0.17454699       0.17454699       0.50000000 1.0 
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      0.14129995       0.14129995       0.50000000 1.0 
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      0.09974114       0.09974114       0.50000000 1.0 
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     -0.50000000       0.50000000       0.50000000 1.0 

